Materials Data on VO3 by Materials Project

Abstract

VO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and two V2O5 sheets oriented in the (0, 0, 1) direction. In each V2O5 sheet, there are two inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–2.07 Å. In the second V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–2.03 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three V atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two V atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three V atoms. In the fourth O site, O is bonded in a single-bond geometry to one V atom. In the fifth O site, O is bonded in a single-bond geometry to one V atom.